benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate

C17H15NO6 — CID 146682031

IUPACbenzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
SMILESO=C(NC[C@@]12C=CC(O1)[C@@H]1C(=O)OC(=O)[C@@H]12)OCc1ccccc1
InChIInChI=1S/C17H15NO6/c19-14-12-11-6-7-17(24-11,13(12)15(20)23-14)9-18-16(21)22-8-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2,(H,18,21)/t11?,12-,13+,17+/m0/s1
InChIKeyAGRNUIBHUMCUPD-NCWJIKLMSA-N
MW329.31 g/mol
LogP0.94
Rot. Bonds4

About benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate

benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate (PubChem CID 146682031) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
PubChem CID146682031
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namebenzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
SMILESO=C(NC[C@@]12C=CC(O1)[C@@H]1C(=O)OC(=O)[C@@H]12)OCc1ccccc1
InChIInChI=1S/C17H15NO6/c19-14-12-11-6-7-17(24-11,13(12)15(20)23-14)9-18-16(21)22-8-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2,(H,18,21)/t11?,12-,13+,17+/m0/s1
InChIKeyAGRNUIBHUMCUPD-NCWJIKLMSA-N
XLogP0.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980
N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide
CID 121235241
N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide
CID 121235245
(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 98118362
benzyl N-[(1-fluoro-3-methylcyclobutyl)methyl]carbamate
CID 167714380
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
CID 155793776
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[(2,5-dioxo-1,3-oxazolidin-4-yl)methyl]carbamate
CID 19091323
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CID 10220238
benzyl N-[[(1S,5R)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate (CID 146682031) is benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate is O=C(NC[C@@]12C=CC(O1)[C@@H]1C(=O)OC(=O)[C@@H]12)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate?
The InChIKey is AGRNUIBHUMCUPD-NCWJIKLMSA-N. The full InChI is InChI=1S/C17H15NO6/c19-14-12-11-6-7-17(24-11,13(12)15(20)23-14)9-18-16(21)22-8-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2,(H,18,21)/t11?,12-,13+,17+/m0/s1.
What are the key properties of benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate?
benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate has a molecular weight of 329.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate is sourced from PubChem (CID 146682031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).